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CAS No. : | 153851-71-9 | MDL No. : | MFCD08062366 |
Formula : | C5H8ClN3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HPBXUFOSZBCEIQ-UHFFFAOYSA-N |
M.W : | 177.66 | Pubchem ID : | 10464869 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.6 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.56 |
TPSA : | 60.5 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.31 cm/s |
Log Po/w (iLOGP) : | -3.25 |
Log Po/w (XLOGP3) : | 1.51 |
Log Po/w (WLOGP) : | -3.51 |
Log Po/w (MLOGP) : | 0.66 |
Log Po/w (SILICOS-IT) : | -0.23 |
Consensus Log Po/w : | -0.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.26 |
Solubility : | 0.97 mg/ml ; 0.00546 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.39 |
Solubility : | 0.726 mg/ml ; 0.00409 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | 0.1 |
Solubility : | 224.0 mg/ml ; 1.26 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.64 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73.5% | With trifluorormethanesulfonic acid; methoxybenzene; trifluoroacetic acid at 0 - 5℃; for 1h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide; acetone; acetonitrile at 0℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With water In tetrahydrofuran at 20℃; for 4h; | 7 Example 7:Compound of formula 3(6,7-dihydro-6-mercapto-5H-pyrazole[1,2-a][1,2,4]triazolechloride) Preparation 20g of compound 9, 30g of triphenylphosphine, 12g of water and 12g of tetrahydrofuran were added to a 100ml three-necked flask, and the reaction was stirred at room temperature for 4 hours; 20g of ethyl acetate was added for washing,Set aside, separate the layers, evaporate the water phase under reduced pressure, add 20g ethanol, evaporate toAdd 100g isopropanol, warm to reflux, stir for half an hour;Cool to 0 for 4 hours and filter,The filter cake was recrystallized once with isopropanol and vacuum dried at 50 degrees for 10 hours,15.2 g of white solid Biapenem intermediate was obtained. Yield: 76%. |
70% | With tributylphosphine In tetrahydrofuran; water at 0℃; for 1h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 91 percent / diisopropylethylamine / acetonitrile; acetone; dimethylformamide / 2 h / 0 °C 2: 80 percent / zinc / aq. phosphate buffer / 1 h / 20 °C / pH 5.6 3: Et3N / D2O / 0.08 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 91 percent / diisopropylethylamine / acetonitrile; acetone; dimethylformamide / 2 h / 0 °C 2: Et3N / tetradeuteriomethanol / 0.08 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide; acetonitrile at 0 - 5℃; | 1.1 Step-I: Preparation of p-Nitrobenzyl (4R,5S,6S)-3-(6,7-dihydro-5H- Pyrazolo[l,2-al [l,2,41triazol-8-ium-6-ylsulfanyl)-6-(l-hvdroxyethyl)-4- methyl-7-oxo-l-azabicvclo[3.2.01hept-2-ene-2-carboxylate [Compound of formula (IV) Preparation of Biapenem (Non-Sterile) Step-I: Preparation of p-Nitrobenzyl (4R,5S,6S)-3-(6,7-dihydro-5H- Pyrazolo[l,2-al [l,2,41triazol-8-ium-6-ylsulfanyl)-6-(l-hvdroxyethyl)-4- methyl-7-oxo-l-azabicvclo[3.2.01hept-2-ene-2-carboxylate [Compound of formula (IV)1 To a mixture of acetonitrile and DMF, P-Nitrobenzyl (4R,5S,6S)-3- (diphenyloxy)phosphoryloxy-6-[(lR)-l-hydroxyethyl]-4-methyl-7-oxo-l- azabicyclo[3,2,0]hept-2-ene-2-carboxylate (compound of formula II) and 6,7- dihydro-6-mercapto-5H-pyrazolo[l,2-a] [1,2,4] triazole chloride (compound of formula III) were added and cooled to 0-5° C. To this mixture, N- ethyldiisopropyl amine was added and stirred till the completion of the reaction, followed by the addition of dichloromethane to crystallize the p-Nitrobenzyl (4R,5 S ,6 S)-3 - (6 ,7 -dihydro-5 H-pyrazolo [ 1 ,2 -a] [ 1 ,2 ,4]triazol-8 - ium-6-ylsulfanyl)-6-(l -hydro xyethyl)-4-methyl-7-oxo-l-azabicyclo[3.2.0] hept-2-ene-2-carboxylate which was filtered and dried under nitrogen. |